1-iodo-4-[2-(4-iodophenyl)ethynyl]benzene

• ChemBase ID: 76480
• Molecular Formular: C14H8I2
• Molecular Mass: 430.02226
• Monoisotopic Mass: 429.87154626
• SMILES: Ic1ccc(cc1)C#Cc1ccc(cc1)I
• Canonical SMILES: Ic1ccc(cc1)C#Cc1ccc(cc1)I
• InChI: InChI=1S/C14H8I2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h3-10H
• InChIKey: ZPRWJGXMCOOLMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-4-[2-(4-iodophenyl)ethynyl]benzene
• IUPAC Traditional name: 1-iodo-4-[2-(4-iodophenyl)ethynyl]benzene
• Synonyms: Bis(4-iodophenyl)acetylene

Database IDs

• CAS Number: 67973-34-6
• MDL Number: MFCD00448011
• PubChem SID: 162041384
• PubChem CID: 11048257

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.952204
• LogD (pH = 7.4): 5.952204
• Log P: 5.952204
• Molar Refractivity: 80.6196 cm^3
• Polarizability: 32.724476 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 243-245°C